(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one

C20H19Cl2FN2O3 — CID 59526483

About (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one

(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one (PubChem CID 59526483) has the molecular formula C20H19Cl2FN2O3 and a molecular weight of 425.29 g/mol. Its IUPAC name is (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
• PubChem CID: 59526483
• Molecular Formula: C20H19Cl2FN2O3
• Molecular Weight: 425.29 g/mol
• Exact Mass: 424.08
• IUPAC Name: (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one
• SMILES: COc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)/C=C(\C)c1ccc(F)cn1)CC2
• InChI: InChI=1S/C20H19Cl2FN2O3/c1-11(15-5-4-12(23)9-24-15)8-16(26)25-7-6-13-14(10-25)18(22)20(28-3)19(27-2)17(13)21/h4-5,8-9H,6-7,10H2,1-3H3/b11-8+
• InChIKey: KOSBXOLGJWFXKL-DHZHZOJOSA-N
• XLogP: 4.53
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.29
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one?

The IUPAC name of (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one (CID 59526483) is (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one.

What is the SMILES notation for (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one?

The canonical SMILES for (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one is COc1c(Cl)c2c(c(Cl)c1OC)CN(C(=O)/C=C(\C)c1ccc(F)cn1)CC2.

What is the InChIKey of (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one?

The InChIKey is KOSBXOLGJWFXKL-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O3/c1-11(15-5-4-12(23)9-24-15)8-16(26)25-7-6-13-14(10-25)18(22)20(28-3)19(27-2)17(13)21/h4-5,8-9H,6-7,10H2,1-3H3/b11-8+.

What are the key properties of (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one?

(E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one has a molecular weight of 425.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoro-2-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 59526483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).